1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C13H19ClF3N3O — CID 120860181

IUPAC1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C3CCCC(C(F)(F)F)C3)n2)CCC1
InChIInChI=1S/C13H18F3N3O.ClH/c14-13(15,16)9-4-1-3-8(7-9)10-18-11(19-20-10)12(17)5-2-6-12;/h8-9H,1-7,17H2;1H
InChIKeyKMDCWGBPPSJHHG-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.67
Rot. Bonds2

About 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120860181) has the molecular formula C13H19ClF3N3O and a molecular weight of 325.76 g/mol. Its IUPAC name is 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120860181
Molecular FormulaC13H19ClF3N3O
Molecular Weight325.76 g/mol
Exact Mass325.12
IUPAC Name1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C3CCCC(C(F)(F)F)C3)n2)CCC1
InChIInChI=1S/C13H18F3N3O.ClH/c14-13(15,16)9-4-1-3-8(7-9)10-18-11(19-20-10)12(17)5-2-6-12;/h8-9H,1-7,17H2;1H
InChIKeyKMDCWGBPPSJHHG-UHFFFAOYSA-N
XLogP3.67
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine
CID 55091396
1-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
CID 62589652
1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropan-1-amine;hydrochloride
CID 67390539
1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859662
1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-4-methylcyclohexan-1-amine
CID 61354523
1-[5-(4-phenylcyclohexyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860751
1-[5-(2-cyclohexylcyclopropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862372
1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-3-methylcyclohexan-1-amine
CID 61352528
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-tert-butylpyrrolidin-2-one;hydrochloride
CID 120861175
1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862177
1-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120859549
1-[5-[2-(3,4-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860689

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120860181) is 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(C3CCCC(C(F)(F)F)C3)n2)CCC1.
What is the InChIKey of 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is KMDCWGBPPSJHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O.ClH/c14-13(15,16)9-4-1-3-8(7-9)10-18-11(19-20-10)12(17)5-2-6-12;/h8-9H,1-7,17H2;1H.
What are the key properties of 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 325.76 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120860181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).